GENERAL INFO

Title: 000109321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1111.21336519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7377 -0.0017 -1.1441 1.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0214 -131.5669 -147.0895 -18.6408 -9.3171 3.7190

JOB |

Energies

Energy Value Units
SCF Done: -1111.21329570 Eh
Zero-point correction 0.409730 Eh
Thermal correction to Energy 0.434212 Eh
Thermal correction to Enthalpy 0.435156 Eh
Thermal correction to Gibbs Free Energy 0.350775 Eh
Sum of electronic and zero-point Energies -1110.803566 Eh
Sum of electronic and thermal Energies -1110.779084 Eh
Sum of electronic and thermal Enthalpies -1110.778139 Eh
Sum of electronic and thermal Free Energies -1110.862521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6336 -0.1962 -1.1880 1.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1846 -128.9375 -147.6587 -17.5080 9.8954 -5.1674

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